[CP2K-user] [CP2K:21109] GAPW: setting r_loc for Zr and Hf

[Léon Luntadila Lufungula]

Hello,

I want to do some all-electron DFT calculations with Zr and Hf atoms, but 
neither are defined in the ALL-section of the POTENTIAL file in the data 
dir. I added in my own sections into my local POTENTIAL file as follows, 
but I am unsure what value to choose for r_loc:

#
Zr ALLELECTRON ALL
   10   18   12
     0.50000000    0
#
Hf ALLELECTRON ALL
   12   24   22   14
     0.50000000    0

I saw an earlier post 
<https://groups.google.com/g/cp2k/c/WVtbVeHmI5g/m/nBovO_k7BAAJ> regarding 
the same issue for astatine (At) and there Matthias Krack suggested setting 
it to 0.5 in line with the r_loc value for iodine. Does someone have a 
suggestion as to what value I should set r_loc for Zr and Hf or tell me how 
I should find out the ideal value on my own?

Kind regards,
Léon

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/4e8c96bb-8801-4a2e-ab11-e282bd51182cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250205/98775f1e/attachment.htm>